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Title: Materials Data on Ba(ErS2)2 by Materials Project

Abstract

Ba(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form amore » mixture of distorted edge and corner-sharing SBa2Er3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1192439
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba(ErS2)2; Ba-Er-S
OSTI Identifier:
1688093
DOI:
https://doi.org/10.17188/1688093

Citation Formats

The Materials Project. Materials Data on Ba(ErS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688093.
The Materials Project. Materials Data on Ba(ErS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1688093
The Materials Project. 2020. "Materials Data on Ba(ErS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1688093. https://www.osti.gov/servlets/purl/1688093. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1688093,
title = {Materials Data on Ba(ErS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids.},
doi = {10.17188/1688093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}